2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

C71H64N4O — CID 170780328

About 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 170780328) has the molecular formula C71H64N4O and a molecular weight of 994.35 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 170780328
• Molecular Formula: C71H64N4O
• Molecular Weight: 994.35 g/mol
• Exact Mass: 993.54
• IUPAC Name: 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C71H64N4O/c1-69(2,3)54-40-51(41-55(43-54)70(4,5)6)60-31-21-30-59(49-24-14-10-15-25-49)68(60)74-47-73(64-32-18-19-33-65(64)74)56-28-20-29-57(45-56)76-58-35-36-61-62-42-50(48-22-12-9-13-23-48)34-37-63(62)75(66(61)46-58)67-44-53(38-39-72-67)71(7,8)52-26-16-11-17-27-52/h9-46H,47H2,1-8H3/i10D,14D,15D,24D,25D
• InChIKey: CREFIBAGXCKEKZ-KZQSGNHBSA-N
• XLogP: 19.14
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.35
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 170780328) is 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is CREFIBAGXCKEKZ-KZQSGNHBSA-N. The full InChI is InChI=1S/C71H64N4O/c1-69(2,3)54-40-51(41-55(43-54)70(4,5)6)60-31-21-30-59(49-24-14-10-15-25-49)68(60)74-47-73(64-32-18-19-33-65(64)74)56-28-20-29-57(45-56)76-58-35-36-61-62-42-50(48-22-12-9-13-23-48)34-37-63(62)75(66(61)46-58)67-44-53(38-39-72-67)71(7,8)52-26-16-11-17-27-52/h9-46H,47H2,1-8H3/i10D,14D,15D,24D,25D.

What are the key properties of 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 994.35 g/mol, XLogP of 19.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 170780328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).